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-0.1711 -1.5589 0.1444 -0.3704 -0.8634 -1.8195 -0.1244 -0.5612 -2.0366 -1.899 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 011B174C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 84.1263 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.623 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 18264505046992754353 105312 117 18262801907681091436 10556698 54 17392736096033665781 11297750 10 17827962577915226195 11477941 20 16748751525506964612 11720765 8 17977655412373398254 11763715 3 14782676158985747785 12160290 23 17690827287083084339 12788726 201 17470987642423032834 13642711 20 18269860681999853126 13690498 29 17330014885045425532 13911987 19 18198357344701358401 13944108 23 18045766902209208349 14117953 113 18340486665566457598 14202776 33 17323534346189377564 14508225 48 17764597512447425206 14556957 393 17474420996757473422 15439362 3 18340767031344353173 15775530 1 17899451754595678419 16628084 112 17908985753486473158 16988056 13 18048026376959893012 1813 80 17696176020642713539 19309040 13 18271819990810702353 21033648 144 18188773975700033168 21304303 282 17122212581046139650 21344244 246 18342738494464160734 21641784 216 16607455507025089156 21857420 4 16602898541816707551 22907989 373 17619625126150352358 25019877 29 17694814069528513559 26353 1 17766272072655888551 2835447 4 13686034102968536364 3298306 158 18409175424052674190 376196 1 18187634834313675473 3882209 13 17758111498320314814 4017518 198 18131627899383800942 4394409 98 18264790856202897182 46194498 28 18192979440731084871 5081480 168 18121791521425019549 550186 7 17534361203567219832 57724786 102 18267302024517642381 6608658 132 16244638677108410412 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 589.82 11.09 6.31 2.13 3.35 6.84 0.12 -13.38 -5.54 -9.67 -3.12 2.89 0.41 2.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1290.97 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 317.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 137 124 91 111 79 96 68 72 113 109 29 131 104 62 122 94 80 132 92 136 43 127 40 81 102 101 54 52 9 64 126 97 74 103 110 22 75 32 17 108 130 123 128 115 59 116 38 39 117 93 12 41 16 118 135 95 58 100 76 114 89 56 71 125 14 133 120 78 98 47 33 45 66 67 61 57 121 69 36 35 107 90 105 82 129 30 55 87 60 49 119 28 65 73 63 50 8 42 37 70 134 31 83 51 46 4 19 44 84 15 85 25 18 6 13 86 48 21 10 34 24 88 99 53 106 112 23 3 77 26 7 27 5 11 20 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 42 1 -0.57 10 -0.14 11 0.62 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.12 17 -0.11 18 0.54 19 0.09 2 -0.28 20 -0.14 21 0.09 22 -0.15 23 -0.14 24 -0.15 25 -0.15 26 0.14 27 0.14 28 -0.15 29 -0.15 3 -0.57 30 -0.01 37 0.15 38 0.15 39 0.15 4 -0.66 40 0.15 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.54 52 0.15 53 0.15 54 0.15 6 0.3 7 0.14 8 0.44 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 5 2 21 28 29 30 rings 6 19 20 22 23 24 25 rings 6 4 6 7 8 9 10 rings 6 9 10 12 13 14 15 rings 30 0 0 0 1 1 0 0 1 2